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PUBCHEM-ZINC02181341

 MMsINC code: MMs02882323
Type: Neutral
Formula: C11H17NO2S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)CCCC)C
InChI:   InChI=1/C11H17NO2S/c1-3-4-5-10-6-8-11(9-7-10)12-15(2,13)14/h6-9,12H,3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.328 g/mol  logS: -3.24244  SlogP: 2.40067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665574  Sterimol/B1: 2.71463  Sterimol/B2: 3.67564  Sterimol/B3: 3.71059
  Sterimol/B4: 3.95281  Sterimol/L: 15.3906 
 
 Surface and Volume Properties
  Accessible surface: 458.839  Positive charged surface: 285.791  Negative charged surface: 173.048  Volume: 219.75
  Hydrophobic surface: 341.561  Hydrophilic surface: 117.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.